Molecular Dynamics (MD) simulations of Matrix Assisted Laser Desorption Ionization (MALDI): Analysis of intermolecular matrix-analyte interactions

摘要

The change in interaction potential plays a major role, results in "free" analytes. The analyte-analyte interaction dominates and helps in agglomeration and consequent decrease in neighboring matrix molecules. For the free analytes as time progresses, the R_(g) decreases, the analyte cluster stabilizes as PE decreases. For future work: analysis of the clustered analytes which resemble previous calculations.